1-({5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]furan-2-yl}methyl)-4-methylpiperidine

• ChemBase编号: 537464
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H29N3O2/c1-14-5-9-21(10-6-14)12-16-3-4-18(24-16)19(23)22-11-15-7-8-20(2)17(15)13-22/h3-4,14-15,17H,5-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YRPRSLNKQKLCRZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]furan-2-yl}methyl)-4-methylpiperidine
• IUPAC传统名: 1-({5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]furan-2-yl}methyl)-4-methylpiperidine
• 别名: (3aS,6aS)-1-methyl-5-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6588392
• LogD (pH = 7.4): -0.13226657
• Log P: 1.3029051
• 摩尔折射率: 95.702 cm^3
• 极化性: 36.67775 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3